Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -277.786750 |
Energy at 298.15K | |
HF Energy | -276.962756 |
Nuclear repulsion energy | 132.731798 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3188 | 3188 | ||||
2 | A' | 3095 | 3095 | ||||
3 | A' | 3092 | 3092 | ||||
4 | A' | 1502 | 1502 | ||||
5 | A' | 1459 | 1459 | ||||
6 | A' | 1407 | 1407 | ||||
7 | A' | 1193 | 1193 | ||||
8 | A' | 1163 | 1163 | ||||
9 | A' | 886 | 886 | ||||
10 | A' | 573 | 573 | ||||
11 | A' | 466 | 466 | ||||
12 | A" | 3184 | 3184 | ||||
13 | A" | 1510 | 1510 | ||||
14 | A" | 1436 | 1436 | ||||
15 | A" | 1201 | 1201 | ||||
16 | A" | 984 | 984 | ||||
17 | A" | 374 | 374 | ||||
18 | A" | 234 | 234 |
A | B | C |
---|---|---|
0.31836 | 0.30097 | 0.17375 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.327 | 0.161 | 0.000 |
C2 | -0.911 | 1.025 | 0.000 |
H3 | 1.262 | 0.733 | 0.000 |
F4 | 0.327 | -0.641 | 1.093 |
F5 | 0.327 | -0.641 | -1.093 |
H6 | -1.791 | 0.379 | 0.000 |
H7 | -0.925 | 1.657 | 0.891 |
H8 | -0.925 | 1.657 | -0.891 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5093 | 1.0958 | 1.3561 | 1.3561 | 2.1293 | 2.1440 | 2.1440 | C2 | 1.5093 | 2.1918 | 2.3460 | 2.3460 | 1.0921 | 1.0919 | 1.0919 | H3 | 1.0958 | 2.1918 | 1.9895 | 1.9895 | 3.0733 | 2.5352 | 2.5352 | F4 | 1.3561 | 2.3460 | 1.9895 | 2.1858 | 2.5928 | 2.6249 | 3.2838 | F5 | 1.3561 | 2.3460 | 1.9895 | 2.1858 | 2.5928 | 3.2838 | 2.6249 | H6 | 2.1293 | 1.0921 | 3.0733 | 2.5928 | 2.5928 | 1.7821 | 1.7821 | H7 | 2.1440 | 1.0919 | 2.5352 | 2.6249 | 3.2838 | 1.7821 | 1.7812 | H8 | 2.1440 | 1.0919 | 2.5352 | 3.2838 | 2.6249 | 1.7821 | 1.7812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.812 | C1 | C2 | H7 | 109.985 | |
C1 | C2 | H8 | 109.985 | C2 | C1 | H3 | 113.621 | |
C2 | C1 | F4 | 109.808 | C2 | C1 | F5 | 109.808 | |
H3 | C1 | F4 | 107.998 | H3 | C1 | F5 | 107.998 | |
F4 | C1 | F5 | 107.401 | H6 | C2 | H7 | 109.368 | |
H6 | C2 | H8 | 109.368 | H7 | C2 | H8 | 109.306 |